(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide

C22H21BrN2O4 — CID 27004294

IUPAC(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCO2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H21BrN2O4/c1-27-19-12-16(10-17(13-24)22(26)25-20-8-5-9-28-20)11-18(23)21(19)29-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,20H,5,8-9,14H2,1H3,(H,25,26)/b17-10+/t20-/m1/s1
InChIKeyJMGXVYISDLUKHD-OTJDAXFFSA-N
MW457.32 g/mol
LogP4.20
Rot. Bonds7

About (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide

(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide (PubChem CID 27004294) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide
PubChem CID27004294
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCO2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H21BrN2O4/c1-27-19-12-16(10-17(13-24)22(26)25-20-8-5-9-28-20)11-18(23)21(19)29-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,20H,5,8-9,14H2,1H3,(H,25,26)/b17-10+/t20-/m1/s1
InChIKeyJMGXVYISDLUKHD-OTJDAXFFSA-N
XLogP4.20
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126226695
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126257527
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3948192
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide (CID 27004294) is (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCO2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide?
The InChIKey is JMGXVYISDLUKHD-OTJDAXFFSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-27-19-12-16(10-17(13-24)22(26)25-20-8-5-9-28-20)11-18(23)21(19)29-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,20H,5,8-9,14H2,1H3,(H,25,26)/b17-10+/t20-/m1/s1.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide?
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide has a molecular weight of 457.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide is sourced from PubChem (CID 27004294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).